N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C14H17ClF4N2O2S — CID 119968134

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC1CC2CCC(C1)N2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N2O2S.ClH/c15-12-4-1-8(14(16,17)18)5-13(12)23(21,22)20-11-6-9-2-3-10(7-11)19-9;/h1,4-5,9-11,19-20H,2-3,6-7H2;1H
InChIKeyXRPXYTBWOOEVFD-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.83
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119968134) has the molecular formula C14H17ClF4N2O2S and a molecular weight of 388.81 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119968134
Molecular FormulaC14H17ClF4N2O2S
Molecular Weight388.81 g/mol
Exact Mass388.06
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC1CC2CCC(C1)N2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N2O2S.ClH/c15-12-4-1-8(14(16,17)18)5-13(12)23(21,22)20-11-6-9-2-3-10(7-11)19-9;/h1,4-5,9-11,19-20H,2-3,6-7H2;1H
InChIKeyXRPXYTBWOOEVFD-UHFFFAOYSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119968134) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NC1CC2CCC(C1)N2)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is XRPXYTBWOOEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2S.ClH/c15-12-4-1-8(14(16,17)18)5-13(12)23(21,22)20-11-6-9-2-3-10(7-11)19-9;/h1,4-5,9-11,19-20H,2-3,6-7H2;1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 388.81 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119968134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).